3-(2H-1,3-benzodioxol-5-yl)-5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 845423
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O3/c25-21(15-8-12-1-2-13(15)7-12)24-6-5-17-16(10-24)20(23-22-17)14-3-4-18-19(9-14)27-11-26-18/h1-4,9,12-13,15H,5-8,10-11H2,(H,22,23)/t12-,13+,15+/m1/s1
• InChIKey: KKOLHZWMFFXCPN-IPYPFGDCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.068899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.250449
• LogD (pH = 7.4): 2.2505412
• Log P: 2.2505424
• 摩尔折射率: 101.4007 cm^3
• 极化性: 39.576603 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.2
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2